5-(hydroxymethyl)-2-methyl-4-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-3-ol

• ChemBase ID: 654068
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cscc1)Cc1c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN1CCc2c(C1c1cscc1)nc[nH]2)O)C
• InChI: InChI=1S/C18H20N4O2S/c1-11-18(24)14(13(8-23)6-19-11)7-22-4-2-15-16(21-10-20-15)17(22)12-3-5-25-9-12/h3,5-6,9-10,17,23-24H,2,4,7-8H2,1H3,(H,20,21)
• InChIKey: PPLOFSQYJUEPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-methyl-4-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-3-ol
• IUPAC Traditional name: 5-(hydroxymethyl)-2-methyl-4-{[4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-3-ol
• Synonyms: 5-(hydroxymethyl)-2-methyl-4-{[4-(3-thienyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2191725
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.37663794
• LogD (pH = 7.4): 0.73145336
• Log P: 0.6620114
• Molar Refractivity: 97.6385 cm^3
• Polarizability: 37.003506 Å^3
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.02
• LOG S: -0.77
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 4